1-[(E)-but-2-enyl]-6-ethyl-6-methyl-3-phenylpiperazine-2,5-dione

C17H22N2O2 — CID 107898345

IUPAC1-[(E)-but-2-enyl]-6-ethyl-6-methyl-3-phenylpiperazine-2,5-dione
SMILESC/C=C/CN1C(=O)C(c2ccccc2)NC(=O)C1(C)CC
InChIInChI=1S/C17H22N2O2/c1-4-6-12-19-15(20)14(13-10-8-7-9-11-13)18-16(21)17(19,3)5-2/h4,6-11,14H,5,12H2,1-3H3,(H,18,21)/b6-4+
InChIKeyJFHKDVMSGKKODE-GQCTYLIASA-N
MW286.38 g/mol
LogP2.43
Rot. Bonds4

About 1-[(E)-but-2-enyl]-6-ethyl-6-methyl-3-phenylpiperazine-2,5-dione

1-[(E)-but-2-enyl]-6-ethyl-6-methyl-3-phenylpiperazine-2,5-dione (PubChem CID 107898345) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]-6-ethyl-6-methyl-3-phenylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]-6-ethyl-6-methyl-3-phenylpiperazine-2,5-dione
PubChem CID107898345
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name1-[(E)-but-2-enyl]-6-ethyl-6-methyl-3-phenylpiperazine-2,5-dione
SMILESC/C=C/CN1C(=O)C(c2ccccc2)NC(=O)C1(C)CC
InChIInChI=1S/C17H22N2O2/c1-4-6-12-19-15(20)14(13-10-8-7-9-11-13)18-16(21)17(19,3)5-2/h4,6-11,14H,5,12H2,1-3H3,(H,18,21)/b6-4+
InChIKeyJFHKDVMSGKKODE-GQCTYLIASA-N
XLogP2.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enyl]-6-ethyl-6-methyl-3-phenylpiperazine-2,5-dione?
The IUPAC name of 1-[(E)-but-2-enyl]-6-ethyl-6-methyl-3-phenylpiperazine-2,5-dione (CID 107898345) is 1-[(E)-but-2-enyl]-6-ethyl-6-methyl-3-phenylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(E)-but-2-enyl]-6-ethyl-6-methyl-3-phenylpiperazine-2,5-dione?
The canonical SMILES for 1-[(E)-but-2-enyl]-6-ethyl-6-methyl-3-phenylpiperazine-2,5-dione is C/C=C/CN1C(=O)C(c2ccccc2)NC(=O)C1(C)CC.
What is the InChIKey of 1-[(E)-but-2-enyl]-6-ethyl-6-methyl-3-phenylpiperazine-2,5-dione?
The InChIKey is JFHKDVMSGKKODE-GQCTYLIASA-N. The full InChI is InChI=1S/C17H22N2O2/c1-4-6-12-19-15(20)14(13-10-8-7-9-11-13)18-16(21)17(19,3)5-2/h4,6-11,14H,5,12H2,1-3H3,(H,18,21)/b6-4+.
What are the key properties of 1-[(E)-but-2-enyl]-6-ethyl-6-methyl-3-phenylpiperazine-2,5-dione?
1-[(E)-but-2-enyl]-6-ethyl-6-methyl-3-phenylpiperazine-2,5-dione has a molecular weight of 286.38 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enyl]-6-ethyl-6-methyl-3-phenylpiperazine-2,5-dione is sourced from PubChem (CID 107898345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).